The C—H bond insertion reactions between benzyl methyl ether and CX 2(X=H, F, Cl) have been studied by using density functional theory at B3LYP/6 31G* level. The potential barriers for the C—H bond insertions in met...The C—H bond insertion reactions between benzyl methyl ether and CX 2(X=H, F, Cl) have been studied by using density functional theory at B3LYP/6 31G* level. The potential barriers for the C—H bond insertions in methyl group of benzyl methyl ether are 123.3 kJ/mol(X=Cl) and 240.4 kJ/mol(X=F), and those in benzyl group are 37.5 kJ/mol(X=Cl) and 112.2 kJ/mol(X=F) respectively. No potential barriers are present in both the insertion reactions with methylene group. The C—H bond insertion reactions between benzyl methyl ether and CX 2(X=H,F,Cl) take place primarily at α carbon of the benzyl group and the phenyl group promotes the C—H bond insertion by carbene at its neighboring α carbon more easily. [WT5HZ]展开更多
文摘The C—H bond insertion reactions between benzyl methyl ether and CX 2(X=H, F, Cl) have been studied by using density functional theory at B3LYP/6 31G* level. The potential barriers for the C—H bond insertions in methyl group of benzyl methyl ether are 123.3 kJ/mol(X=Cl) and 240.4 kJ/mol(X=F), and those in benzyl group are 37.5 kJ/mol(X=Cl) and 112.2 kJ/mol(X=F) respectively. No potential barriers are present in both the insertion reactions with methylene group. The C—H bond insertion reactions between benzyl methyl ether and CX 2(X=H,F,Cl) take place primarily at α carbon of the benzyl group and the phenyl group promotes the C—H bond insertion by carbene at its neighboring α carbon more easily. [WT5HZ]
